[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate

C21H28N2O7Si — CID 58812389

IUPAC[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate
SMILESCC(C)(C)[Si](OCCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H28N2O7Si/c1-21(2,3)31(19-12-6-4-7-13-19,20-14-8-5-9-15-20)29-16-10-11-18(30-23(26)27)17-28-22(24)25/h4-9,12-15,18H,10-11,16-17H2,1-3H3/t18-/m0/s1
InChIKeyLOKZNWOHELXVHS-SFHVURJKSA-N
MW448.55 g/mol
LogP3.13
Rot. Bonds12

About [(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate

[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate (PubChem CID 58812389) has the molecular formula C21H28N2O7Si and a molecular weight of 448.55 g/mol. Its IUPAC name is [(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate.

Molecular Properties

Compound Name[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate
PubChem CID58812389
Molecular FormulaC21H28N2O7Si
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate
SMILESCC(C)(C)[Si](OCCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H28N2O7Si/c1-21(2,3)31(19-12-6-4-7-13-19,20-14-8-5-9-15-20)29-16-10-11-18(30-23(26)27)17-28-22(24)25/h4-9,12-15,18H,10-11,16-17H2,1-3H3/t18-/m0/s1
InChIKeyLOKZNWOHELXVHS-SFHVURJKSA-N
XLogP3.13
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-(2-nitroethoxy)-diphenylsilane
CID 14974754
5-[tert-butyl(diphenyl)silyl]oxy-2-methylpentanal
CID 72966538
tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane
CID 160977016
(4S)-7-[tert-butyl(diphenyl)silyl]oxy-2-methylhept-1-en-4-ol
CID 11003481
tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane;(5S)-8-[tert-butyl(diphenyl)silyl]oxy-5-methyl-3-methylideneoctan-2-one;ethene
CID 160977015
3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol;propane-1,3-diol
CID 161331009
(3S)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-ol
CID 11546522
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
[(4R)-5-(benzenesulfonyl)-4-methylpentoxy]-tert-butyl-diphenylsilane
CID 25117682
12-[tert-butyl(diphenyl)silyl]oxydodecan-1-ol
CID 11015684
prop-2-enyl 2-acetyl-5-[tert-butyl(diphenyl)silyl]oxypentanoate
CID 58842048
3-bromopropoxy-tert-butyl-diphenylsilane
CID 11245865

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate?
The IUPAC name of [(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate (CID 58812389) is [(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate.
What is the SMILES notation for [(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate?
The canonical SMILES for [(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate is CC(C)(C)[Si](OCCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate?
The InChIKey is LOKZNWOHELXVHS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N2O7Si/c1-21(2,3)31(19-12-6-4-7-13-19,20-14-8-5-9-15-20)29-16-10-11-18(30-23(26)27)17-28-22(24)25/h4-9,12-15,18H,10-11,16-17H2,1-3H3/t18-/m0/s1.
What are the key properties of [(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate?
[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate has a molecular weight of 448.55 g/mol, XLogP of 3.13, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate is sourced from PubChem (CID 58812389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).